Bis(O,O-diisooctyl phosphorodithioato-κS,κS')zinc (CED0102374)

Record Information

Version

1.0

Creation Date

2026-04-05 19:26:56 UTC

Update Date

2026-05-20 18:33:29 UTC

SynCED ID

CED0102374

Secondary Accession Numbers

CHEM107062

Identification

Common Name

Bis(O,O-diisooctyl phosphorodithioato-κS,κS')zinc

Class

Small Molecule

Description

Bis(O,O-diisooctyl phosphorodithioato-κS,κS')zinc belongs to the dithiophosphate o-esters, a subclass of organic dithiophosphoric acids and derivatives within the organic compounds. This compound has the chemical formula C32H68O4P2S4Zn. It has been found in or released from one recorded source, specifically drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₆₈O₄P₂S₄Zn

Average Molecular Mass

Not Available

Monoisotopic Mass

770.277 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/2C16H35O2PS2.Zn/c2*1-15(2)11-7-5-9-13-17-19(20,21)18-14-10-6-8-12-16(3)4;/h2*15-16H,5-14H2,1-4H3,(H,20,21);/q;;+2/p-2

InChI Key

SXYOAESUCSYJNZ-UHFFFAOYSA-L

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1415.0 Log mg/kg [800:2500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	PubChem
CEDs000690	Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000736	Fuses?Fuses are safety devices designed to protect electrical circuits by breaking the circuit when excessive current flows through.	Electrical & Electronic Equipment	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.353 Statistical Significance 0.0026 Supporting Reference Compounds 30 E-value 20.5522
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.353 Statistical Significance 0.0043 Supporting Reference Compounds 21 E-value 33.8644
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 54.9616
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.279 Low confidence Statistical Significance 0.0572 Supporting Reference Compounds 31 E-value 445.687
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.192 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.9174
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.279 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 3 E-value 26.9358
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 1 E-value 52.9375
Click to view 3D structure	Fructose-bisphosphate aldolase class II	A0A380PJR2	Yersinia pestis	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 6.40e-04 Supporting Reference Compounds 1 E-value 4.98235
Click to view 3D structure	Lactase/phlorizin hydrolase	P09848	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.177 Low confidence Statistical Significance 0.0326 Supporting Reference Compounds 1 E-value 254.178
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.177 Low confidence Statistical Significance 0.016 Supporting Reference Compounds 21 E-value 124.792
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.176 Low confidence Statistical Significance 0.0152 Supporting Reference Compounds 1 E-value 118.019
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.176 Low confidence Statistical Significance 0.0155 Supporting Reference Compounds 1 E-value 120.744
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.2 Low confidence Statistical Significance 0.9651 Supporting Reference Compounds 797 E-value 7513.38
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.176 Low confidence Statistical Significance 0.0199 Supporting Reference Compounds 14 E-value 155.231
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.196 Low confidence Statistical Significance 0.3217 Supporting Reference Compounds 40 E-value 2504.8
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.18 Low confidence Statistical Significance 0.0298 Supporting Reference Compounds 10 E-value 232.146
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.18 Low confidence Statistical Significance 0.1066 Supporting Reference Compounds 11 E-value 830.106
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.279 Low confidence Statistical Significance 0.0313 Supporting Reference Compounds 9 E-value 243.668
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.176 Low confidence Statistical Significance 0.0082 Supporting Reference Compounds 7 E-value 63.525
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.2 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 2 E-value 33.1638
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.279 Low confidence Statistical Significance 0.1959 Supporting Reference Compounds 12 E-value 1524.99
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9R1K6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.18 Low confidence Statistical Significance 0.0877 Supporting Reference Compounds 8 E-value 682.582
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.176 Low confidence Statistical Significance 0.2931 Supporting Reference Compounds 35 E-value 2281.92
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.157 Low confidence Statistical Significance 0.0139 Supporting Reference Compounds 1 E-value 108.288